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the review of spectrums and problem statement.

Most of all experimental vibration spectrums it is known for gomologiyocheskogo of some n-alkanes [325, 330 - 363]. IK and KR spectrums of these molecules have been measured at different temperatures, in different modular conditions and on different devices.

It brought all in values of frequencies both casual, and a regular error, therefore according to a technique resulted above to translate a regular error in casual, settlement frequencies should be compared with all known eksperimentalnyyomi (sample randomization). Leaning on received by such comparison kolicheyostvennye measures, it is possible to make in the way specified above comparison most rasproyostranennyh computer programs GAUSSIN and GAMESS, kvantovohimicheskih modeyolej DFT and MP2, to estimate completeness of basis, from comparison of experimental and settlement frequencies to find the equation of regression and, a result to receive full angarmonicheskie spectrums with the least error.

The carried out research has shown, that known literary data not pozyovoljajut to reduce a confidential interval to units of return centimetres that can be connected with procedure of selection of fundamental frequencies on settlement garmonicheyoskim. But it and not always is required; the oscillatory contribution to thermodynamic properties has a comprehensible error if the error does not exceed 25 sm-1.

4.5.1.2.

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A source: Turovtsev Vladimir Vladimirovich. Creation and application of a quantum mechanical model for calculating the thermodynamic properties of substances in a wide range of temperatures. Thesis for the degree of doctor of physico-mathematical sciences. Tver - 2014. 2014

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